3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol

C30H28N2O2 — CID 2129253

IUPAC3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol
SMILESOc1cc2c(cc1CN1CCN(C(c3ccccc3)c3ccccc3)CC1)oc1ccccc12
InChIInChI=1S/C30H28N2O2/c33-27-20-26-25-13-7-8-14-28(25)34-29(26)19-24(27)21-31-15-17-32(18-16-31)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,19-20,30,33H,15-18,21H2
InChIKeyVLYDRZCQWUQXCB-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.20
Rot. Bonds5

About 3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol

3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol (PubChem CID 2129253) has the molecular formula C30H28N2O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol
PubChem CID2129253
Molecular FormulaC30H28N2O2
Molecular Weight448.57 g/mol
Exact Mass448.22
IUPAC Name3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol
SMILESOc1cc2c(cc1CN1CCN(C(c3ccccc3)c3ccccc3)CC1)oc1ccccc12
InChIInChI=1S/C30H28N2O2/c33-27-20-26-25-13-7-8-14-28(25)34-29(26)19-24(27)21-31-15-17-32(18-16-31)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,19-20,30,33H,15-18,21H2
InChIKeyVLYDRZCQWUQXCB-UHFFFAOYSA-N
XLogP6.20
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol?
The IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol (CID 2129253) is 3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol.
What is the SMILES notation for 3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol?
The canonical SMILES for 3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol is Oc1cc2c(cc1CN1CCN(C(c3ccccc3)c3ccccc3)CC1)oc1ccccc12.
What is the InChIKey of 3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol?
The InChIKey is VLYDRZCQWUQXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2/c33-27-20-26-25-13-7-8-14-28(25)34-29(26)19-24(27)21-31-15-17-32(18-16-31)30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,19-20,30,33H,15-18,21H2.
What are the key properties of 3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol?
3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol has a molecular weight of 448.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol is sourced from PubChem (CID 2129253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).